1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 855656
• 分子式: C31H30N4O3S
• 平均质量: 538.6599
• 单一同位素质量: 538.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2sccc2)C)C)CC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C31H30N4O3S/c1-20(27-11-6-16-39-27)33(2)29(36)22-12-14-34(15-13-22)26-10-5-8-24-28(26)31(38)35(30(24)37)19-21-17-23-7-3-4-9-25(23)32-18-21/h3-11,16-18,20,22H,12-15,19H2,1-2H3
• InChIKey: KXLXRZNOWBUMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6554575
• LogD (pH = 7.4): 4.674472
• Log P: 4.6747203
• 摩尔折射率: 153.0928 cm^3
• 极化性: 58.607483 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.59
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6